3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid

C21H12N6O12 — CID 3958102

IUPAC3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H12N6O12/c28-19(10-3-15(24(32)33)8-16(4-10)25(34)35)22-13-1-12(21(30)31)2-14(7-13)23-20(29)11-5-17(26(36)37)9-18(6-11)27(38)39/h1-9H,(H,22,28)(H,23,29)(H,30,31)
InChIKeyHQYYKSGTZFTRGC-UHFFFAOYSA-N
MW540.36 g/mol
LogP3.52
Rot. Bonds9

About 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid

3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid (PubChem CID 3958102) has the molecular formula C21H12N6O12 and a molecular weight of 540.36 g/mol. Its IUPAC name is 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
PubChem CID3958102
Molecular FormulaC21H12N6O12
Molecular Weight540.36 g/mol
Exact Mass540.05
IUPAC Name3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H12N6O12/c28-19(10-3-15(24(32)33)8-16(4-10)25(34)35)22-13-1-12(21(30)31)2-14(7-13)23-20(29)11-5-17(26(36)37)9-18(6-11)27(38)39/h1-9H,(H,22,28)(H,23,29)(H,30,31)
InChIKeyHQYYKSGTZFTRGC-UHFFFAOYSA-N
XLogP3.52
TPSA268.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.36
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
CID 70615376
CID 70615376
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
3-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-5-nitrobenzoic acid
CID 70623675
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid?
The IUPAC name of 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid (CID 3958102) is 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid?
The InChIKey is HQYYKSGTZFTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N6O12/c28-19(10-3-15(24(32)33)8-16(4-10)25(34)35)22-13-1-12(21(30)31)2-14(7-13)23-20(29)11-5-17(26(36)37)9-18(6-11)27(38)39/h1-9H,(H,22,28)(H,23,29)(H,30,31).
What are the key properties of 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid?
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid has a molecular weight of 540.36 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 3958102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).